Project name: f9b77f4d0d146b7

Status: done

Started: 2026-01-29 02:28:21
Chain sequence(s) A: MTSSNLPKTDDEWRAWLRARNAEPLAFEVTRKAATERPFTGKYETHWEPGQYTCICCDAVLFDATTKFDAGCGYPSFYQAANENAIAQKVDRSHGMVRVESVCAQCGAHLGHVFEDGPEPTGLRYCMNSASLNFEKK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f9b77f4d0d146b7/tmp/folded.pdb                (00:02:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:58)
Show buried residues
Minimal score value
-3.9552
Maximal score value
1.5845
Average score
-0.9036
Total score value
-123.7872
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 M A 0.3456
2 T A -0.1386
3 S A -0.5991
4 S A -0.9017
5 N A -1.3543
6 L A -0.8891
7 P A -2.1106
8 K A -2.7887
9 T A -2.7811
10 D A -3.9552
11 D A -3.7176
12 E A -3.3810
13 W A 0.0000
14 R A -2.8634
15 A A -2.0608
16 W A -1.6055
17 L A 0.0000
18 R A -2.8801
19 A A -1.4659
20 R A -1.7801
21 N A -2.4287
22 A A -1.9459
23 E A -1.9367
24 P A -1.2779
25 L A -0.3431
26 A A 0.0000
27 F A 0.0000
28 E A -1.9143
29 V A 0.0000
30 T A 0.0000
31 R A -2.0885
32 K A -2.4961
33 A A -1.1993
34 A A -1.0509
35 T A -0.7972
36 E A 0.0000
37 R A -1.4439
38 P A -0.0898
39 F A 1.1192
40 T A -0.1495
41 G A -0.8943
42 K A -1.6918
43 Y A -0.6069
44 E A -0.4074
45 T A -0.3628
46 H A -0.2898
47 W A 0.4192
48 E A -1.2744
49 P A -1.6697
50 G A 0.0000
51 Q A -1.7642
52 Y A 0.0000
53 T A 0.0000
54 C A 0.0000
55 I A 0.0000
56 C A 0.0000
57 C A -0.9035
58 D A -1.8063
59 A A -0.8043
60 V A -0.5179
61 L A 0.0000
62 F A 0.0000
63 D A -0.7756
64 A A -0.8119
65 T A -0.2208
66 T A 0.0000
67 K A 0.0000
68 F A -0.5000
69 D A -1.6396
70 A A -1.1638
71 G A -0.6450
72 C A -0.0038
73 G A 0.0000
74 Y A -0.1862
75 P A 0.0000
76 S A 0.0000
77 F A 0.0000
78 Y A -0.7750
79 Q A -1.2395
80 A A -1.1417
81 A A -1.2114
82 N A -2.4274
83 E A -3.0352
84 N A -2.5916
85 A A 0.0000
86 I A 0.0000
87 A A -1.3432
88 Q A -1.0133
89 K A -1.0900
90 V A 0.8409
91 D A -0.2178
92 R A -1.1064
93 S A -0.9745
94 H A -1.2113
95 G A -0.6721
96 M A 0.6512
97 V A 1.5845
98 R A 0.6744
99 V A 0.5810
100 E A -0.2347
101 S A 0.0000
102 V A 0.0000
103 C A 0.0000
104 A A -1.2715
105 Q A -1.4808
106 C A -0.7476
107 G A -0.8047
108 A A 0.0000
109 H A 0.0000
110 L A 0.0000
111 G A 0.0000
112 H A -0.0750
113 V A 0.0000
114 F A -0.8700
115 E A -2.3377
116 D A -2.7357
117 G A -1.8057
118 P A -1.6691
119 E A -2.2559
120 P A -1.4422
121 T A -1.3730
122 G A -1.8288
123 L A -1.3226
124 R A -0.8949
125 Y A 0.0000
126 C A 0.0000
127 M A 0.0000
128 N A 0.0000
129 S A 0.0000
130 A A 0.0000
131 S A 0.0000
132 L A 0.0000
133 N A -1.3592
134 F A -1.8402
135 E A -3.4071
136 K A -3.6534
137 K A -3.1684
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5739 3.5258 View CSV PDB
4.5 -0.6624 3.4054 View CSV PDB
5.0 -0.7694 3.2671 View CSV PDB
5.5 -0.8783 3.1924 View CSV PDB
6.0 -0.971 3.1961 View CSV PDB
6.5 -1.0324 3.2209 View CSV PDB
7.0 -1.0596 3.2676 View CSV PDB
7.5 -1.0626 3.3287 View CSV PDB
8.0 -1.051 3.3967 View CSV PDB
8.5 -1.0268 3.4671 View CSV PDB
9.0 -0.9891 3.5377 View CSV PDB